CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17528_s0 (6441)

Formula C₃₀H₅₂O₇P₂

MW 586.68

InChIKey NGFSMHKFTZROKJ-FSDJKJBSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 39

Number_Rings 0

Number_Bonds 90

Rotat_Bonds 23

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.68

logP 9.8114

PSA 132.91

MR 166.462

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -456.09484

PM7_Total_Energy_ev -6810.85867

PM7_Electronic_Energy_ev -75619.57986

PM7_Dipole_Debye 4.6541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.938

PM7_LUMO_Energy_ev -1.215

PM7_COSMO_Area_square_ang 530.74

PM7_COSMO_Volue_cubic_ang 796.43

PM7_Electron_Affinity_ev 1.215

PM7_Ionization_Energy_ev 8.938

PM7_Energy_Gap_ev 7.723

PM7_Global_Hardness_ev 3.8615

PM7_Global_Softness_ev 0.25896672277612326

PM7_Chemical_Potential_ev -5.0765

PM7_Electronigativity_ev 5.0765

PM7_Back_Donation_Energy_ev -0.965375

PM7_Electrophilicity_ev 3.3368965751650914

OPENEYE_Name [(2~{E},6~{E},10~{E},14~{E},18~{E})-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl] phosphono hydrogen phosphate

SMILES C(=C(C)C)CCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C)C)C

Canonical_SMILES C/C(=CCC/C(=C/CC/C(=C/CO[P@@](=O)(OP(=O)(O)O)O)/C)/C)/CC/C=C(/CC/C=C(CCC=C(C)C)/C)C

InChI 1/C30H52O7P2/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-36-39(34,35)37-38(31,32)33/h13,15,17,19,21,23H,8-12,14,16,18,20,22,24H2,1-7H3,(H,34,35)(H2,31,32,33)/f/h31-32,34H

InChI_3D 1S/C30H52O7P2/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-36-39(34,35)37-38(31,32)33/h13,15,17,19,21,23H,8-12,14,16,18,20,22,24H2,1-7H3,(H,34,35)(H2,31,32,33)/b26-15+,27-17+,28-19+,29-21+,30-23+

AuxInfo 1/1/N:13,14,15,16,17,18,19,20,21,22,23,24,1,26,2,27,3,28,4,29,5,30,6,25,7,8,9,10,11,12,31,33,34,32,35,36,37,38,39/E:(1,2)(31,32,33)(34,35)/F:13,14,15,16,17,18,19,20,21,22,23,24,1,26,2,27,3,28,4,29,5,30,6,25,7,8,9,10,11,12,33,34,31,35,32,36,37,38,39/E:(1,2)(31,32)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;w2;w3;w4;w5;w6;s7;s7;s8;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s8s20;s9s21;s10s22;s11s23;s12s24;;;;;;s25;;d31s33s34s37;d32s35s36s37;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s33;s34;s35;/rC:;-2.5,2.5981,0;-5,5.1962,0;-7.5,7.7942,0;-10,10.3923,0;-11,13.8564,0;-.5,-.866,0;-1.5,2.5981,0;-4,5.1962,0;-6.5,7.7942,0;-9,10.3923,0;-11.5,12.9904,0;0,-1.7321,0;-1.5,-.866,0;-1,3.4641,0;-3.5,6.0622,0;-6,8.6603,0;-8.5,11.2583,0;-12.5,12.9904,0;-.5,.866,0;-3,3.4641,0;-5.5,6.0622,0;-8,8.6603,0;-10.5,11.2583,0;-10,13.8564,0;-1,1.7321,0;-3.5,4.3301,0;-6,6.9282,0;-8.5,9.5263,0;-11,12.1244,0;-8,16.8564,0;-8,12.8564,0;-9,15.8564,0;-7,15.8564,0;-7,13.8564,0;-9,13.8564,0;-8,14.8564,0;-8,15.8564,0;-8,13.8564,0;.5,0,0;-2.75,2.1651,0;-5.25,4.7631,0;-7.75,7.3612,0;-10.25,9.9593,0;-11.25,14.2894,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-1.433,3.7141,0;-.567,3.2141,0;-.75,3.8971,0;-3.067,5.8122,0;-3.933,6.3122,0;-3.25,6.4952,0;-6.433,8.9103,0;-5.567,8.4103,0;-5.75,9.0933,0;-8.933,11.5083,0;-8.067,11.0083,0;-8.25,11.6913,0;-12.5,13.4904,0;-12.5,12.4904,0;-13,12.9904,0;-.067,1.116,0;-.933,.616,0;-3.433,3.2141,0;-2.567,3.7141,0;-5.933,5.8122,0;-5.067,6.3122,0;-8.433,8.4103,0;-7.567,8.9103,0;-10.067,11.5083,0;-10.933,11.0083,0;-10,13.3564,0;-10,14.3564,0;-1.433,1.4821,0;-.567,1.9821,0;-3.067,4.5801,0;-3.933,4.0801,0;-5.567,7.1782,0;-6.433,6.6782,0;-8.067,9.7763,0;-8.933,9.2763,0;-11.433,11.8744,0;-10.567,12.3744,0;-9.25,16.2894,0;-6.75,15.4234,0;-6.75,13.4234,0;

Duplicates ChEBI17528_s0;ChEBI53047_s0;ChEBI81085_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17528_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17528_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17528_s0.sdf

Formula	C₃₀H₅₂O₇P₂
MW	586.68
InChIKey	NGFSMHKFTZROKJ-FSDJKJBSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	39
Number_Rings	0
Number_Bonds	90
Rotat_Bonds	23
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.68
logP	9.8114
PSA	132.91
MR	166.462
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-456.09484
PM7_Total_Energy_ev	-6810.85867
PM7_Electronic_Energy_ev	-75619.57986
PM7_Dipole_Debye	4.6541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.938
PM7_LUMO_Energy_ev	-1.215
PM7_COSMO_Area_square_ang	530.74
PM7_COSMO_Volue_cubic_ang	796.43
PM7_Electron_Affinity_ev	1.215
PM7_Ionization_Energy_ev	8.938
PM7_Energy_Gap_ev	7.723
PM7_Global_Hardness_ev	3.8615
PM7_Global_Softness_ev	0.25896672277612326
PM7_Chemical_Potential_ev	-5.0765
PM7_Electronigativity_ev	5.0765
PM7_Back_Donation_Energy_ev	-0.965375
PM7_Electrophilicity_ev	3.3368965751650914
OPENEYE_Name	[(2~{E},6~{E},10~{E},14~{E},18~{E})-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl] phosphono hydrogen phosphate
SMILES	C(=C(C)C)CCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C)C)C
Canonical_SMILES	C/C(=CCC/C(=C/CC/C(=C/CO[P@@](=O)(OP(=O)(O)O)O)/C)/C)/CC/C=C(/CC/C=C(CCC=C(C)C)/C)C
InChI	1/C30H52O7P2/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-36-39(34,35)37-38(31,32)33/h13,15,17,19,21,23H,8-12,14,16,18,20,22,24H2,1-7H3,(H,34,35)(H2,31,32,33)/f/h31-32,34H
InChI_3D	1S/C30H52O7P2/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-36-39(34,35)37-38(31,32)33/h13,15,17,19,21,23H,8-12,14,16,18,20,22,24H2,1-7H3,(H,34,35)(H2,31,32,33)/b26-15+,27-17+,28-19+,29-21+,30-23+
AuxInfo	1/1/N:13,14,15,16,17,18,19,20,21,22,23,24,1,26,2,27,3,28,4,29,5,30,6,25,7,8,9,10,11,12,31,33,34,32,35,36,37,38,39/E:(1,2)(31,32,33)(34,35)/F:13,14,15,16,17,18,19,20,21,22,23,24,1,26,2,27,3,28,4,29,5,30,6,25,7,8,9,10,11,12,33,34,31,35,32,36,37,38,39/E:(1,2)(31,32)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;w2;w3;w4;w5;w6;s7;s7;s8;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s8s20;s9s21;s10s22;s11s23;s12s24;;;;;;s25;;d31s33s34s37;d32s35s36s37;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s33;s34;s35;/rC:;-2.5,2.5981,0;-5,5.1962,0;-7.5,7.7942,0;-10,10.3923,0;-11,13.8564,0;-.5,-.866,0;-1.5,2.5981,0;-4,5.1962,0;-6.5,7.7942,0;-9,10.3923,0;-11.5,12.9904,0;0,-1.7321,0;-1.5,-.866,0;-1,3.4641,0;-3.5,6.0622,0;-6,8.6603,0;-8.5,11.2583,0;-12.5,12.9904,0;-.5,.866,0;-3,3.4641,0;-5.5,6.0622,0;-8,8.6603,0;-10.5,11.2583,0;-10,13.8564,0;-1,1.7321,0;-3.5,4.3301,0;-6,6.9282,0;-8.5,9.5263,0;-11,12.1244,0;-8,16.8564,0;-8,12.8564,0;-9,15.8564,0;-7,15.8564,0;-7,13.8564,0;-9,13.8564,0;-8,14.8564,0;-8,15.8564,0;-8,13.8564,0;.5,0,0;-2.75,2.1651,0;-5.25,4.7631,0;-7.75,7.3612,0;-10.25,9.9593,0;-11.25,14.2894,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-1.433,3.7141,0;-.567,3.2141,0;-.75,3.8971,0;-3.067,5.8122,0;-3.933,6.3122,0;-3.25,6.4952,0;-6.433,8.9103,0;-5.567,8.4103,0;-5.75,9.0933,0;-8.933,11.5083,0;-8.067,11.0083,0;-8.25,11.6913,0;-12.5,13.4904,0;-12.5,12.4904,0;-13,12.9904,0;-.067,1.116,0;-.933,.616,0;-3.433,3.2141,0;-2.567,3.7141,0;-5.933,5.8122,0;-5.067,6.3122,0;-8.433,8.4103,0;-7.567,8.9103,0;-10.067,11.5083,0;-10.933,11.0083,0;-10,13.3564,0;-10,14.3564,0;-1.433,1.4821,0;-.567,1.9821,0;-3.067,4.5801,0;-3.933,4.0801,0;-5.567,7.1782,0;-6.433,6.6782,0;-8.067,9.7763,0;-8.933,9.2763,0;-11.433,11.8744,0;-10.567,12.3744,0;-9.25,16.2894,0;-6.75,15.4234,0;-6.75,13.4234,0;
Duplicates	ChEBI17528_s0;ChEBI53047_s0;ChEBI81085_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17528_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17528_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17528_s0.sdf